ethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C22H20N6O2S — CID 3571879

IUPACethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ncnn2C1c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C22H20N6O2S/c1-3-30-21(29)18-14(2)25-22-23-13-24-28(22)20(18)16-12-27(15-8-5-4-6-9-15)26-19(16)17-10-7-11-31-17/h4-13,20H,3H2,1-2H3,(H,23,24,25)
InChIKeySFYYTLXRBRQOHQ-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.04
Rot. Bonds5

About ethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3571879) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is ethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3571879
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Nameethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2ncnn2C1c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C22H20N6O2S/c1-3-30-21(29)18-14(2)25-22-23-13-24-28(22)20(18)16-12-27(15-8-5-4-6-9-15)26-19(16)17-10-7-11-31-17/h4-13,20H,3H2,1-2H3,(H,23,24,25)
InChIKeySFYYTLXRBRQOHQ-UHFFFAOYSA-N
XLogP4.04
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

bis(2-methoxyethyl) 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 2873581
ethyl (7R)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 693432
ethyl (7S)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 695995
ethyl (7R)-7-(2-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2018542
7-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 137189839
benzyl 7-(1,3-dimethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135636284
octyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4139240
ethyl 7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790853
ethyl (7R)-7-(2,4-dichlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1188675
benzyl (7S)-7-(1,5-dimethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135915769
ethyl (7R)-7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1194656
ethyl 7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4525971

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 3571879) is ethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2ncnn2C1c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of ethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is SFYYTLXRBRQOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-3-30-21(29)18-14(2)25-22-23-13-24-28(22)20(18)16-12-27(15-8-5-4-6-9-15)26-19(16)17-10-7-11-31-17/h4-13,20H,3H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 432.51 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-7-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3571879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).